2-[2-(isocyanomethylsulfonyl)ethoxy]propane

C7H13NO3S — CID 88599172

IUPAC2-[2-(isocyanomethylsulfonyl)ethoxy]propane
SMILES[C-]#[N+]CS(=O)(=O)CCOC(C)C
InChIInChI=1S/C7H13NO3S/c1-7(2)11-4-5-12(9,10)6-8-3/h7H,4-6H2,1-2H3
InChIKeyDHPALRPJWGABMY-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.70
Rot. Bonds5

About 2-[2-(isocyanomethylsulfonyl)ethoxy]propane

2-[2-(isocyanomethylsulfonyl)ethoxy]propane (PubChem CID 88599172) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-[2-(isocyanomethylsulfonyl)ethoxy]propane.

Molecular Properties

Compound Name2-[2-(isocyanomethylsulfonyl)ethoxy]propane
PubChem CID88599172
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-[2-(isocyanomethylsulfonyl)ethoxy]propane
SMILES[C-]#[N+]CS(=O)(=O)CCOC(C)C
InChIInChI=1S/C7H13NO3S/c1-7(2)11-4-5-12(9,10)6-8-3/h7H,4-6H2,1-2H3
InChIKeyDHPALRPJWGABMY-UHFFFAOYSA-N
XLogP0.70
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
N-[(2S)-2-hydroxypropyl]-2-propan-2-yloxyethanesulfonamide
CID 83029580
3,5-dimethyl-1-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79594489
bis(3-propan-2-yloxypropyl) sulfate
CID 139845252
N-(2-ethylsulfonylethyl)-4-propan-2-yloxybutan-1-amine
CID 106010216
N-(2-hydroxy-2-methylpropyl)-2-propan-2-yloxyethanesulfonamide
CID 79593878
N-(3-aminobutyl)-2-propan-2-yloxyethanesulfonamide
CID 79593799
1-methyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79229270
N-methyl-N-[2-(methylamino)ethyl]-2-propan-2-yloxyethanesulfonamide
CID 79593859
N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 83178902
N-(1-hydroxy-2-methylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 79593875
N-(cyanomethyl)-N-propan-2-yl-2-propan-2-yloxyethanesulfonamide
CID 79594210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(isocyanomethylsulfonyl)ethoxy]propane?
The IUPAC name of 2-[2-(isocyanomethylsulfonyl)ethoxy]propane (CID 88599172) is 2-[2-(isocyanomethylsulfonyl)ethoxy]propane.
What is the SMILES notation for 2-[2-(isocyanomethylsulfonyl)ethoxy]propane?
The canonical SMILES for 2-[2-(isocyanomethylsulfonyl)ethoxy]propane is [C-]#[N+]CS(=O)(=O)CCOC(C)C.
What is the InChIKey of 2-[2-(isocyanomethylsulfonyl)ethoxy]propane?
The InChIKey is DHPALRPJWGABMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-7(2)11-4-5-12(9,10)6-8-3/h7H,4-6H2,1-2H3.
What are the key properties of 2-[2-(isocyanomethylsulfonyl)ethoxy]propane?
2-[2-(isocyanomethylsulfonyl)ethoxy]propane has a molecular weight of 191.25 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(isocyanomethylsulfonyl)ethoxy]propane is sourced from PubChem (CID 88599172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).